HMDB0013919 RDKit 3D N-Desmethyleletriptan 50 53 0 0 0 0 0 0 0 0999 V2000 4.4864 1.9048 -2.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 0.6551 -1.9372 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3280 -0.1702 -3.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.1219 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -0.1251 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 0.3617 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 0.6336 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 1.0878 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 1.2678 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.6855 2.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 1.6932 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 1.2607 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 1.1046 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -0.3794 -0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6385 -0.9551 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 -1.2034 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 -1.6571 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.7177 -2.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 0.9969 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 0.5387 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -0.2218 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -1.5932 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -2.2359 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -1.5265 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 -0.1579 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 0.4795 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 1.6751 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 1.7573 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -0.7772 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -0.6102 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 0.4997 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.3113 3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 1.9725 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 1.9822 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.4497 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 1.6844 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -0.8653 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -0.2955 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.9511 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 -1.9969 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 -0.2741 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 -2.6770 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3272 -1.6618 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 0.0724 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 0.3263 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.1309 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 -3.3149 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6623 -2.0362 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 0.4525 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 1.5593 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 12 19 1 0 19 20 2 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 20 6 1 0 26 21 1 0 19 9 1 0 18 14 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 7 31 1 0 8 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 13 36 1 0 14 37 1 6 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 20 45 1 0 22 46 1 0 23 47 1 0 24 48 1 0 25 49 1 0 26 50 1 0 M END